N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide

C30H29Br3ClF6N3O3 — CID 87304063

IUPACN-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)NCc1ccc(Br)cc1C(F)(F)F.CC(=O)NCc1ccc(Br)cc1Cl.CCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO.C10H9BrF3NO.C9H9BrClNO/c1-2-10(17)16-6-7-3-4-8(12)5-9(7)11(13,14)15;1-6(16)15-5-7-2-3-8(11)4-9(7)10(12,13)14;1-6(13)12-5-7-2-3-8(10)4-9(7)11/h3-5H,2,6H2,1H3,(H,16,17);2-4H,5H2,1H3,(H,15,16);2-4H,5H2,1H3,(H,12,13)
InChIKeyYCNWHGYPFZIRIM-UHFFFAOYSA-N
MW868.73 g/mol
LogP9.34
Rot. Bonds7

About N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide

N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 87304063) has the molecular formula C30H29Br3ClF6N3O3 and a molecular weight of 868.73 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID87304063
Molecular FormulaC30H29Br3ClF6N3O3
Molecular Weight868.73 g/mol
Exact Mass864.94
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(=O)NCc1ccc(Br)cc1C(F)(F)F.CC(=O)NCc1ccc(Br)cc1Cl.CCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO.C10H9BrF3NO.C9H9BrClNO/c1-2-10(17)16-6-7-3-4-8(12)5-9(7)11(13,14)15;1-6(16)15-5-7-2-3-8(11)4-9(7)10(12,13)14;1-6(13)12-5-7-2-3-8(10)4-9(7)11/h3-5H,2,6H2,1H3,(H,16,17);2-4H,5H2,1H3,(H,15,16);2-4H,5H2,1H3,(H,12,13)
InChIKeyYCNWHGYPFZIRIM-UHFFFAOYSA-N
XLogP9.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.73
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide
CID 67239728
2-N-[(4-bromo-2-chlorophenyl)methyl]-1-N,4-N-bis[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butane-1,2,4-tricarboxamide
CID 87304064
N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118111909
N-[2-(4-bromo-2-chlorophenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 118111911
N-[2-(4-bromo-2-chlorophenyl)-2-fluoroethyl]-2-(trifluoromethyl)benzamide
CID 118111950
N-[(4-bromo-2-chlorophenyl)methyl]-3-(3,4-difluorophenyl)propanamide
CID 56142805
N-[(2R)-2-(4-bromo-2-chlorophenyl)-2-fluoroethyl]-2-(trifluoromethyl)benzamide
CID 125465100
N-[(2S)-2-(4-bromo-2-chlorophenyl)-2-fluoroethyl]-2-(trifluoromethyl)benzamide
CID 125465101
N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
CID 158546959
N-[(4-bromo-2-chlorophenyl)methyl]-2-(2-methylphenyl)acetamide
CID 47444944

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 87304063) is N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide is CC(=O)NCc1ccc(Br)cc1C(F)(F)F.CC(=O)NCc1ccc(Br)cc1Cl.CCC(=O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is YCNWHGYPFZIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO.C10H9BrF3NO.C9H9BrClNO/c1-2-10(17)16-6-7-3-4-8(12)5-9(7)11(13,14)15;1-6(16)15-5-7-2-3-8(11)4-9(7)10(12,13)14;1-6(13)12-5-7-2-3-8(10)4-9(7)11/h3-5H,2,6H2,1H3,(H,16,17);2-4H,5H2,1H3,(H,15,16);2-4H,5H2,1H3,(H,12,13).
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide?
N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 868.73 g/mol, XLogP of 9.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide;N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 87304063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).